USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 495 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0405 X(o=-0.04,f=-0.072) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.273 K(o=-0.27,f=-0.87) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -166:sc= -2.32! (180deg=-3.52!) USER MOD Single : A 52 SER OG : rot 27:sc= 0.496 USER MOD Single : A 54 GLN : amide:sc= -0.405 X(o=-0.41,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 9.943 6.824 -5.039 1.00 0.00 N ATOM 23 CA PHE A 2 8.738 6.223 -4.479 1.00 0.00 C ATOM 24 C PHE A 2 8.747 6.316 -2.956 1.00 0.00 C ATOM 25 O PHE A 2 9.801 6.494 -2.344 1.00 0.00 O ATOM 26 CB PHE A 2 8.624 4.761 -4.913 1.00 0.00 C ATOM 27 CG PHE A 2 8.838 4.554 -6.385 1.00 0.00 C ATOM 28 CD1 PHE A 2 7.818 4.802 -7.290 1.00 0.00 C ATOM 29 CD2 PHE A 2 10.060 4.110 -6.865 1.00 0.00 C ATOM 30 CE1 PHE A 2 8.013 4.613 -8.644 1.00 0.00 C ATOM 31 CE2 PHE A 2 10.261 3.918 -8.219 1.00 0.00 C ATOM 32 CZ PHE A 2 9.236 4.170 -9.109 1.00 0.00 C ATOM 0 HA PHE A 2 7.875 6.773 -4.855 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.354 4.169 -4.361 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.637 4.386 -4.641 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.859 5.147 -6.932 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.865 3.912 -6.173 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.210 4.811 -9.339 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.218 3.572 -8.580 1.00 0.00 H new ATOM 0 HZ PHE A 2 9.390 4.021 -10.167 1.00 0.00 H new ATOM 42 N ASP A 3 7.570 6.198 -2.348 1.00 0.00 N ATOM 43 CA ASP A 3 7.450 6.276 -0.896 1.00 0.00 C ATOM 44 C ASP A 3 6.813 5.012 -0.324 1.00 0.00 C ATOM 45 O ASP A 3 5.625 4.759 -0.524 1.00 0.00 O ATOM 46 CB ASP A 3 6.623 7.498 -0.496 1.00 0.00 C ATOM 47 CG ASP A 3 7.262 8.799 -0.939 1.00 0.00 C ATOM 48 OD1 ASP A 3 8.122 9.320 -0.197 1.00 0.00 O ATOM 49 OD2 ASP A 3 6.903 9.297 -2.026 1.00 0.00 O ATOM 0 H ASP A 3 6.688 6.048 -2.837 1.00 0.00 H new ATOM 0 HA ASP A 3 8.455 6.370 -0.484 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.628 7.418 -0.933 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.496 7.509 0.587 1.00 0.00 H new ATOM 54 N ILE A 4 7.610 4.231 0.398 1.00 0.00 N ATOM 55 CA ILE A 4 7.131 2.996 1.005 1.00 0.00 C ATOM 56 C ILE A 4 6.470 3.267 2.353 1.00 0.00 C ATOM 57 O ILE A 4 7.130 3.660 3.315 1.00 0.00 O ATOM 58 CB ILE A 4 8.285 1.996 1.206 1.00 0.00 C ATOM 59 CG1 ILE A 4 9.094 1.852 -0.084 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.740 0.648 1.651 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.356 1.032 0.079 1.00 0.00 C ATOM 0 H ILE A 4 8.594 4.433 0.577 1.00 0.00 H new ATOM 0 HA ILE A 4 6.396 2.567 0.324 1.00 0.00 H new ATOM 0 HB ILE A 4 8.947 2.375 1.985 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.467 1.390 -0.846 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.360 2.844 -0.448 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.565 -0.050 1.790 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.202 0.766 2.592 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.061 0.261 0.891 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.878 0.973 -0.876 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.004 1.504 0.818 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.097 0.028 0.413 1.00 0.00 H new ATOM 73 N TYR A 5 5.160 3.049 2.411 1.00 0.00 N ATOM 74 CA TYR A 5 4.394 3.266 3.631 1.00 0.00 C ATOM 75 C TYR A 5 4.244 1.970 4.420 1.00 0.00 C ATOM 76 O TYR A 5 4.128 0.888 3.842 1.00 0.00 O ATOM 77 CB TYR A 5 3.014 3.833 3.292 1.00 0.00 C ATOM 78 CG TYR A 5 3.058 5.068 2.415 1.00 0.00 C ATOM 79 CD1 TYR A 5 3.972 6.088 2.658 1.00 0.00 C ATOM 80 CD2 TYR A 5 2.185 5.215 1.343 1.00 0.00 C ATOM 81 CE1 TYR A 5 4.014 7.215 1.860 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.221 6.338 0.541 1.00 0.00 C ATOM 83 CZ TYR A 5 3.138 7.335 0.803 1.00 0.00 C ATOM 84 OH TYR A 5 3.177 8.456 0.005 1.00 0.00 O ATOM 0 H TYR A 5 4.605 2.720 1.621 1.00 0.00 H new ATOM 0 HA TYR A 5 4.935 3.983 4.249 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.429 3.063 2.790 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.494 4.075 4.219 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.661 5.997 3.485 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.466 4.437 1.134 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.730 7.998 2.064 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.535 6.436 -0.287 1.00 0.00 H new ATOM 0 HH TYR A 5 2.495 8.383 -0.695 1.00 0.00 H new ATOM 94 N VAL A 6 4.247 2.087 5.743 1.00 0.00 N ATOM 95 CA VAL A 6 4.113 0.928 6.615 1.00 0.00 C ATOM 96 C VAL A 6 2.768 0.936 7.338 1.00 0.00 C ATOM 97 O VAL A 6 2.331 1.968 7.846 1.00 0.00 O ATOM 98 CB VAL A 6 5.252 0.872 7.654 1.00 0.00 C ATOM 99 CG1 VAL A 6 5.264 2.133 8.507 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.126 -0.369 8.524 1.00 0.00 C ATOM 0 H VAL A 6 4.341 2.975 6.235 1.00 0.00 H new ATOM 0 HA VAL A 6 4.171 0.043 5.981 1.00 0.00 H new ATOM 0 HB VAL A 6 6.200 0.815 7.119 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.075 2.073 9.233 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.413 3.003 7.868 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.313 2.227 9.032 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.939 -0.389 9.250 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.171 -0.350 9.049 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.177 -1.259 7.897 1.00 0.00 H new ATOM 110 N VAL A 7 2.116 -0.222 7.374 1.00 0.00 N ATOM 111 CA VAL A 7 0.823 -0.351 8.035 1.00 0.00 C ATOM 112 C VAL A 7 0.992 -0.455 9.546 1.00 0.00 C ATOM 113 O VAL A 7 1.591 -1.405 10.050 1.00 0.00 O ATOM 114 CB VAL A 7 0.055 -1.585 7.525 1.00 0.00 C ATOM 115 CG1 VAL A 7 -1.349 -1.624 8.107 1.00 0.00 C ATOM 116 CG2 VAL A 7 0.011 -1.594 6.004 1.00 0.00 C ATOM 0 H VAL A 7 2.462 -1.084 6.953 1.00 0.00 H new ATOM 0 HA VAL A 7 0.250 0.545 7.797 1.00 0.00 H new ATOM 0 HB VAL A 7 0.582 -2.479 7.857 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.873 -2.504 7.733 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.291 -1.671 9.194 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.891 -0.726 7.811 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.535 -2.473 5.661 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.490 -0.694 5.649 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.027 -1.622 5.611 1.00 0.00 H new ATOM 126 N THR A 8 0.460 0.529 10.264 1.00 0.00 N ATOM 127 CA THR A 8 0.555 0.551 11.720 1.00 0.00 C ATOM 128 C THR A 8 -0.828 0.562 12.363 1.00 0.00 C ATOM 129 O THR A 8 -0.964 0.835 13.556 1.00 0.00 O ATOM 130 CB THR A 8 1.348 1.775 12.212 1.00 0.00 C ATOM 131 OG1 THR A 8 0.721 2.981 11.760 1.00 0.00 O ATOM 132 CG2 THR A 8 2.784 1.726 11.712 1.00 0.00 C ATOM 0 H THR A 8 -0.041 1.321 9.862 1.00 0.00 H new ATOM 0 HA THR A 8 1.081 -0.357 12.016 1.00 0.00 H new ATOM 0 HB THR A 8 1.358 1.759 13.302 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.231 3.754 12.079 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.325 2.601 12.072 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.268 0.822 12.083 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.790 1.719 10.622 1.00 0.00 H new ATOM 140 N ALA A 9 -1.850 0.258 11.570 1.00 0.00 N ATOM 141 CA ALA A 9 -3.222 0.234 12.066 1.00 0.00 C ATOM 142 C ALA A 9 -3.945 -1.033 11.621 1.00 0.00 C ATOM 143 O ALA A 9 -5.134 -1.205 11.887 1.00 0.00 O ATOM 144 CB ALA A 9 -3.974 1.470 11.591 1.00 0.00 C ATOM 0 H ALA A 9 -1.755 0.025 10.582 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.190 0.237 13.156 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.997 1.441 11.967 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.476 2.365 11.964 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.989 1.490 10.501 1.00 0.00 H new ATOM 150 N ASP A 10 -3.214 -1.918 10.945 1.00 0.00 N ATOM 151 CA ASP A 10 -3.778 -3.174 10.458 1.00 0.00 C ATOM 152 C ASP A 10 -4.989 -2.917 9.567 1.00 0.00 C ATOM 153 O ASP A 10 -6.121 -2.842 10.045 1.00 0.00 O ATOM 154 CB ASP A 10 -4.172 -4.075 11.630 1.00 0.00 C ATOM 155 CG ASP A 10 -4.773 -5.390 11.172 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.008 -6.356 10.973 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.011 -5.452 11.013 1.00 0.00 O ATOM 0 H ASP A 10 -2.227 -1.787 10.722 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.014 -3.679 9.866 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.293 -4.274 12.243 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.889 -3.551 12.262 1.00 0.00 H new ATOM 162 N TYR A 11 -4.743 -2.777 8.268 1.00 0.00 N ATOM 163 CA TYR A 11 -5.814 -2.524 7.312 1.00 0.00 C ATOM 164 C TYR A 11 -6.393 -3.831 6.784 1.00 0.00 C ATOM 165 O TYR A 11 -5.886 -4.402 5.817 1.00 0.00 O ATOM 166 CB TYR A 11 -5.298 -1.670 6.151 1.00 0.00 C ATOM 167 CG TYR A 11 -6.388 -1.184 5.222 1.00 0.00 C ATOM 168 CD1 TYR A 11 -7.120 -0.040 5.518 1.00 0.00 C ATOM 169 CD2 TYR A 11 -6.684 -1.867 4.050 1.00 0.00 C ATOM 170 CE1 TYR A 11 -8.117 0.408 4.672 1.00 0.00 C ATOM 171 CE2 TYR A 11 -7.679 -1.425 3.197 1.00 0.00 C ATOM 172 CZ TYR A 11 -8.392 -0.287 3.513 1.00 0.00 C ATOM 173 OH TYR A 11 -9.382 0.157 2.668 1.00 0.00 O ATOM 0 H TYR A 11 -3.812 -2.834 7.854 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.607 -1.981 7.827 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.766 -0.808 6.554 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.576 -2.251 5.577 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.906 0.508 6.424 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.128 -2.758 3.800 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.678 1.298 4.917 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.897 -1.968 2.289 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.448 -0.444 1.897 1.00 0.00 H new ATOM 183 N LEU A 12 -7.453 -4.305 7.431 1.00 0.00 N ATOM 184 CA LEU A 12 -8.104 -5.545 7.027 1.00 0.00 C ATOM 185 C LEU A 12 -9.421 -5.249 6.307 1.00 0.00 C ATOM 186 O LEU A 12 -10.398 -4.849 6.940 1.00 0.00 O ATOM 187 CB LEU A 12 -8.360 -6.430 8.251 1.00 0.00 C ATOM 188 CG LEU A 12 -8.706 -7.890 7.944 1.00 0.00 C ATOM 189 CD1 LEU A 12 -8.386 -8.774 9.140 1.00 0.00 C ATOM 190 CD2 LEU A 12 -10.172 -8.031 7.561 1.00 0.00 C ATOM 0 H LEU A 12 -7.879 -3.849 8.238 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.444 -6.074 6.340 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.473 -6.410 8.885 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.175 -5.995 8.829 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.099 -8.212 7.098 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.638 -9.808 8.906 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.323 -8.703 9.371 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.968 -8.445 10.001 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.393 -9.077 7.348 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.798 -7.688 8.385 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.376 -7.429 6.676 1.00 0.00 H new ATOM 202 N PRO A 13 -9.466 -5.437 4.973 1.00 0.00 N ATOM 203 CA PRO A 13 -10.678 -5.186 4.185 1.00 0.00 C ATOM 204 C PRO A 13 -11.861 -6.018 4.659 1.00 0.00 C ATOM 205 O PRO A 13 -11.780 -7.244 4.723 1.00 0.00 O ATOM 206 CB PRO A 13 -10.283 -5.609 2.768 1.00 0.00 C ATOM 207 CG PRO A 13 -8.797 -5.513 2.744 1.00 0.00 C ATOM 208 CD PRO A 13 -8.347 -5.892 4.126 1.00 0.00 C ATOM 0 HA PRO A 13 -10.999 -4.147 4.266 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.618 -6.623 2.550 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.734 -4.957 2.020 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.373 -6.183 1.996 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.473 -4.504 2.489 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.182 -6.966 4.217 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.411 -5.402 4.395 1.00 0.00 H new ATOM 216 N LEU A 14 -12.958 -5.348 4.990 1.00 0.00 N ATOM 217 CA LEU A 14 -14.153 -6.041 5.443 1.00 0.00 C ATOM 218 C LEU A 14 -14.889 -6.653 4.256 1.00 0.00 C ATOM 219 O LEU A 14 -15.678 -5.985 3.589 1.00 0.00 O ATOM 220 CB LEU A 14 -15.075 -5.080 6.198 1.00 0.00 C ATOM 221 CG LEU A 14 -14.459 -4.427 7.439 1.00 0.00 C ATOM 222 CD1 LEU A 14 -15.392 -3.369 8.004 1.00 0.00 C ATOM 223 CD2 LEU A 14 -14.143 -5.478 8.493 1.00 0.00 C ATOM 0 H LEU A 14 -13.043 -4.332 4.953 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.854 -6.840 6.121 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -15.393 -4.294 5.513 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -15.971 -5.623 6.499 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.528 -3.942 7.146 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -14.937 -2.916 8.885 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -15.569 -2.601 7.251 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -16.340 -3.830 8.281 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.706 -4.996 9.368 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -15.060 -5.991 8.782 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.436 -6.201 8.086 1.00 0.00 H new ATOM 235 N GLY A 15 -14.615 -7.928 3.999 1.00 0.00 N ATOM 236 CA GLY A 15 -15.254 -8.618 2.894 1.00 0.00 C ATOM 237 C GLY A 15 -14.359 -8.709 1.673 1.00 0.00 C ATOM 238 O GLY A 15 -13.155 -8.465 1.759 1.00 0.00 O ATOM 0 H GLY A 15 -13.961 -8.496 4.537 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -15.535 -9.622 3.210 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -16.174 -8.098 2.628 1.00 0.00 H new ATOM 242 N ALA A 16 -14.947 -9.064 0.535 1.00 0.00 N ATOM 243 CA ALA A 16 -14.196 -9.184 -0.709 1.00 0.00 C ATOM 244 C ALA A 16 -14.559 -8.063 -1.676 1.00 0.00 C ATOM 245 O ALA A 16 -15.622 -8.088 -2.298 1.00 0.00 O ATOM 246 CB ALA A 16 -14.446 -10.542 -1.349 1.00 0.00 C ATOM 0 H ALA A 16 -15.942 -9.274 0.449 1.00 0.00 H new ATOM 0 HA ALA A 16 -13.135 -9.098 -0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.879 -10.617 -2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -14.130 -11.330 -0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -15.509 -10.653 -1.564 1.00 0.00 H new ATOM 252 N GLU A 17 -13.669 -7.082 -1.796 1.00 0.00 N ATOM 253 CA GLU A 17 -13.897 -5.948 -2.685 1.00 0.00 C ATOM 254 C GLU A 17 -13.043 -6.060 -3.944 1.00 0.00 C ATOM 255 O GLU A 17 -11.911 -6.543 -3.897 1.00 0.00 O ATOM 256 CB GLU A 17 -13.587 -4.636 -1.960 1.00 0.00 C ATOM 257 CG GLU A 17 -14.412 -4.427 -0.701 1.00 0.00 C ATOM 258 CD GLU A 17 -14.076 -3.130 0.008 1.00 0.00 C ATOM 259 OE1 GLU A 17 -13.117 -3.123 0.810 1.00 0.00 O ATOM 260 OE2 GLU A 17 -14.770 -2.121 -0.238 1.00 0.00 O ATOM 0 H GLU A 17 -12.784 -7.050 -1.289 1.00 0.00 H new ATOM 0 HA GLU A 17 -14.946 -5.955 -2.979 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.529 -4.616 -1.698 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -13.762 -3.804 -2.642 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -15.471 -4.431 -0.960 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -14.247 -5.262 -0.020 1.00 0.00 H new ATOM 267 N GLN A 18 -13.594 -5.610 -5.067 1.00 0.00 N ATOM 268 CA GLN A 18 -12.886 -5.658 -6.341 1.00 0.00 C ATOM 269 C GLN A 18 -11.766 -4.623 -6.382 1.00 0.00 C ATOM 270 O GLN A 18 -11.888 -3.541 -5.807 1.00 0.00 O ATOM 271 CB GLN A 18 -13.861 -5.420 -7.497 1.00 0.00 C ATOM 272 CG GLN A 18 -14.994 -6.430 -7.557 1.00 0.00 C ATOM 273 CD GLN A 18 -14.503 -7.847 -7.779 1.00 0.00 C ATOM 274 OE1 GLN A 18 -14.222 -8.575 -6.827 1.00 0.00 O ATOM 275 NE2 GLN A 18 -14.399 -8.245 -9.042 1.00 0.00 N ATOM 0 H GLN A 18 -14.530 -5.208 -5.120 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.443 -6.648 -6.446 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -14.283 -4.419 -7.405 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -13.310 -5.449 -8.437 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -15.562 -6.388 -6.628 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -15.677 -6.156 -8.361 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -14.643 -7.607 -9.799 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -14.075 -9.189 -9.254 1.00 0.00 H new ATOM 284 N ASP A 19 -10.675 -4.968 -7.062 1.00 0.00 N ATOM 285 CA ASP A 19 -9.526 -4.074 -7.188 1.00 0.00 C ATOM 286 C ASP A 19 -8.937 -3.736 -5.821 1.00 0.00 C ATOM 287 O ASP A 19 -8.135 -2.810 -5.694 1.00 0.00 O ATOM 288 CB ASP A 19 -9.928 -2.786 -7.913 1.00 0.00 C ATOM 289 CG ASP A 19 -10.520 -3.053 -9.282 1.00 0.00 C ATOM 290 OD1 ASP A 19 -11.750 -3.255 -9.367 1.00 0.00 O ATOM 291 OD2 ASP A 19 -9.756 -3.061 -10.269 1.00 0.00 O ATOM 0 H ASP A 19 -10.562 -5.864 -7.536 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.765 -4.591 -7.772 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.653 -2.242 -7.307 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.054 -2.143 -8.017 1.00 0.00 H new ATOM 296 N ALA A 20 -9.333 -4.494 -4.803 1.00 0.00 N ATOM 297 CA ALA A 20 -8.839 -4.271 -3.449 1.00 0.00 C ATOM 298 C ALA A 20 -7.789 -5.307 -3.069 1.00 0.00 C ATOM 299 O ALA A 20 -7.788 -6.423 -3.588 1.00 0.00 O ATOM 300 CB ALA A 20 -9.991 -4.295 -2.456 1.00 0.00 C ATOM 0 H ALA A 20 -9.993 -5.267 -4.890 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.368 -3.288 -3.419 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.607 -4.127 -1.450 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.705 -3.511 -2.708 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.488 -5.264 -2.498 1.00 0.00 H new ATOM 306 N ILE A 21 -6.896 -4.930 -2.159 1.00 0.00 N ATOM 307 CA ILE A 21 -5.839 -5.827 -1.707 1.00 0.00 C ATOM 308 C ILE A 21 -5.778 -5.874 -0.183 1.00 0.00 C ATOM 309 O ILE A 21 -5.982 -4.861 0.488 1.00 0.00 O ATOM 310 CB ILE A 21 -4.465 -5.400 -2.263 1.00 0.00 C ATOM 311 CG1 ILE A 21 -3.390 -6.418 -1.873 1.00 0.00 C ATOM 312 CG2 ILE A 21 -4.097 -4.011 -1.759 1.00 0.00 C ATOM 313 CD1 ILE A 21 -2.066 -6.204 -2.575 1.00 0.00 C ATOM 0 H ILE A 21 -6.884 -4.009 -1.720 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.077 -6.821 -2.086 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.526 -5.366 -3.351 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.232 -6.371 -0.796 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.753 -7.421 -2.099 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.125 -3.724 -2.160 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.850 -3.294 -2.086 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.052 -4.019 -0.670 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.354 -6.962 -2.249 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.209 -6.281 -3.653 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.680 -5.215 -2.330 1.00 0.00 H new ATOM 325 N THR A 22 -5.497 -7.056 0.358 1.00 0.00 N ATOM 326 CA THR A 22 -5.410 -7.235 1.802 1.00 0.00 C ATOM 327 C THR A 22 -4.011 -6.912 2.314 1.00 0.00 C ATOM 328 O THR A 22 -3.012 -7.325 1.723 1.00 0.00 O ATOM 329 CB THR A 22 -5.776 -8.673 2.211 1.00 0.00 C ATOM 330 OG1 THR A 22 -4.868 -9.601 1.603 1.00 0.00 O ATOM 331 CG2 THR A 22 -7.201 -9.006 1.796 1.00 0.00 C ATOM 0 H THR A 22 -5.326 -7.904 -0.183 1.00 0.00 H new ATOM 0 HA THR A 22 -6.124 -6.544 2.250 1.00 0.00 H new ATOM 0 HB THR A 22 -5.702 -8.750 3.296 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.106 -10.514 1.869 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.438 -10.027 2.095 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.892 -8.316 2.281 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.296 -8.914 0.714 1.00 0.00 H new ATOM 339 N LEU A 23 -3.945 -6.171 3.417 1.00 0.00 N ATOM 340 CA LEU A 23 -2.668 -5.792 4.011 1.00 0.00 C ATOM 341 C LEU A 23 -2.631 -6.132 5.497 1.00 0.00 C ATOM 342 O LEU A 23 -3.672 -6.284 6.135 1.00 0.00 O ATOM 343 CB LEU A 23 -2.416 -4.294 3.815 1.00 0.00 C ATOM 344 CG LEU A 23 -2.125 -3.862 2.376 1.00 0.00 C ATOM 345 CD1 LEU A 23 -1.997 -2.350 2.292 1.00 0.00 C ATOM 346 CD2 LEU A 23 -0.858 -4.532 1.860 1.00 0.00 C ATOM 0 H LEU A 23 -4.762 -5.821 3.917 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.883 -6.358 3.509 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.288 -3.746 4.172 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.575 -3.999 4.443 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.959 -4.175 1.748 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.790 -2.059 1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.928 -1.887 2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.181 -2.018 2.934 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.669 -4.212 0.835 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.015 -4.250 2.490 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.983 -5.615 1.885 1.00 0.00 H new ATOM 358 N ARG A 24 -1.423 -6.248 6.039 1.00 0.00 N ATOM 359 CA ARG A 24 -1.244 -6.566 7.451 1.00 0.00 C ATOM 360 C ARG A 24 -0.348 -5.533 8.128 1.00 0.00 C ATOM 361 O ARG A 24 0.589 -5.018 7.517 1.00 0.00 O ATOM 362 CB ARG A 24 -0.643 -7.965 7.619 1.00 0.00 C ATOM 363 CG ARG A 24 -1.466 -9.069 6.976 1.00 0.00 C ATOM 364 CD ARG A 24 -1.143 -9.219 5.496 1.00 0.00 C ATOM 365 NE ARG A 24 0.261 -9.554 5.274 1.00 0.00 N ATOM 366 CZ ARG A 24 0.818 -9.643 4.069 1.00 0.00 C ATOM 367 NH1 ARG A 24 0.090 -9.426 2.981 1.00 0.00 N ATOM 368 NH2 ARG A 24 2.102 -9.950 3.951 1.00 0.00 N ATOM 0 H ARG A 24 -0.553 -6.126 5.521 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.225 -6.545 7.926 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.358 -7.974 7.189 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.535 -8.178 8.682 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.274 -10.012 7.488 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.527 -8.850 7.097 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.774 -9.996 5.064 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.381 -8.290 4.977 1.00 0.00 H new ATOM 0 HE ARG A 24 0.848 -9.730 6.089 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.899 -9.190 3.068 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.519 -9.495 2.058 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.665 -10.118 4.785 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.527 -10.018 3.026 1.00 0.00 H new ATOM 382 N GLU A 25 -0.643 -5.236 9.389 1.00 0.00 N ATOM 383 CA GLU A 25 0.138 -4.266 10.148 1.00 0.00 C ATOM 384 C GLU A 25 1.586 -4.724 10.287 1.00 0.00 C ATOM 385 O GLU A 25 1.887 -5.642 11.049 1.00 0.00 O ATOM 386 CB GLU A 25 -0.481 -4.055 11.532 1.00 0.00 C ATOM 387 CG GLU A 25 0.338 -3.149 12.439 1.00 0.00 C ATOM 388 CD GLU A 25 -0.299 -2.957 13.801 1.00 0.00 C ATOM 389 OE1 GLU A 25 -1.119 -2.026 13.948 1.00 0.00 O ATOM 390 OE2 GLU A 25 0.021 -3.739 14.721 1.00 0.00 O ATOM 0 H GLU A 25 -1.417 -5.653 9.907 1.00 0.00 H new ATOM 0 HA GLU A 25 0.127 -3.321 9.606 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.478 -3.630 11.413 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.604 -5.024 12.016 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.335 -3.572 12.565 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.462 -2.178 11.960 1.00 0.00 H new ATOM 397 N GLY A 26 2.479 -4.078 9.542 1.00 0.00 N ATOM 398 CA GLY A 26 3.885 -4.432 9.594 1.00 0.00 C ATOM 399 C GLY A 26 4.461 -4.722 8.221 1.00 0.00 C ATOM 400 O GLY A 26 5.562 -5.260 8.105 1.00 0.00 O ATOM 0 H GLY A 26 2.253 -3.316 8.903 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.445 -3.618 10.055 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.013 -5.307 10.231 1.00 0.00 H new ATOM 404 N GLN A 27 3.715 -4.364 7.180 1.00 0.00 N ATOM 405 CA GLN A 27 4.150 -4.585 5.814 1.00 0.00 C ATOM 406 C GLN A 27 4.690 -3.297 5.200 1.00 0.00 C ATOM 407 O GLN A 27 4.512 -2.212 5.754 1.00 0.00 O ATOM 408 CB GLN A 27 2.978 -5.106 4.989 1.00 0.00 C ATOM 409 CG GLN A 27 3.113 -6.564 4.590 1.00 0.00 C ATOM 410 CD GLN A 27 4.331 -6.824 3.725 1.00 0.00 C ATOM 411 OE1 GLN A 27 5.415 -7.114 4.231 1.00 0.00 O ATOM 412 NE2 GLN A 27 4.157 -6.721 2.412 1.00 0.00 N ATOM 0 H GLN A 27 2.802 -3.917 7.263 1.00 0.00 H new ATOM 0 HA GLN A 27 4.953 -5.322 5.816 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.058 -4.978 5.560 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.881 -4.500 4.088 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.173 -7.178 5.488 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.217 -6.873 4.051 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.240 -6.478 2.037 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.940 -6.885 1.779 1.00 0.00 H new ATOM 421 N TYR A 28 5.351 -3.424 4.052 1.00 0.00 N ATOM 422 CA TYR A 28 5.922 -2.270 3.364 1.00 0.00 C ATOM 423 C TYR A 28 5.514 -2.258 1.894 1.00 0.00 C ATOM 424 O TYR A 28 5.522 -3.294 1.231 1.00 0.00 O ATOM 425 CB TYR A 28 7.446 -2.290 3.481 1.00 0.00 C ATOM 426 CG TYR A 28 7.946 -2.525 4.889 1.00 0.00 C ATOM 427 CD1 TYR A 28 8.090 -1.468 5.779 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.272 -3.802 5.327 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.546 -1.679 7.067 1.00 0.00 C ATOM 430 CE2 TYR A 28 8.727 -4.021 6.613 1.00 0.00 C ATOM 431 CZ TYR A 28 8.862 -2.957 7.479 1.00 0.00 C ATOM 432 OH TYR A 28 9.315 -3.172 8.760 1.00 0.00 O ATOM 0 H TYR A 28 5.504 -4.315 3.579 1.00 0.00 H new ATOM 0 HA TYR A 28 5.538 -1.366 3.836 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.841 -3.070 2.830 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.842 -1.341 3.118 1.00 0.00 H new ATOM 0 HD1 TYR A 28 7.842 -0.466 5.460 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.168 -4.638 4.651 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.654 -0.847 7.747 1.00 0.00 H new ATOM 0 HE2 TYR A 28 8.976 -5.020 6.938 1.00 0.00 H new ATOM 0 HH TYR A 28 9.491 -4.127 8.889 1.00 0.00 H new ATOM 442 N VAL A 29 5.157 -1.079 1.390 1.00 0.00 N ATOM 443 CA VAL A 29 4.747 -0.940 -0.004 1.00 0.00 C ATOM 444 C VAL A 29 4.863 0.508 -0.489 1.00 0.00 C ATOM 445 O VAL A 29 4.270 1.416 0.088 1.00 0.00 O ATOM 446 CB VAL A 29 3.294 -1.423 -0.200 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.373 -0.788 0.830 1.00 0.00 C ATOM 448 CG2 VAL A 29 2.811 -1.122 -1.611 1.00 0.00 C ATOM 0 H VAL A 29 5.143 -0.210 1.924 1.00 0.00 H new ATOM 0 HA VAL A 29 5.422 -1.560 -0.594 1.00 0.00 H new ATOM 0 HB VAL A 29 3.273 -2.503 -0.057 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.354 -1.142 0.674 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.703 -1.063 1.832 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.401 0.296 0.723 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.785 -1.471 -1.727 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.851 -0.047 -1.788 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.451 -1.632 -2.331 1.00 0.00 H new ATOM 458 N GLU A 30 5.625 0.710 -1.564 1.00 0.00 N ATOM 459 CA GLU A 30 5.809 2.038 -2.142 1.00 0.00 C ATOM 460 C GLU A 30 4.577 2.462 -2.938 1.00 0.00 C ATOM 461 O GLU A 30 3.830 1.622 -3.440 1.00 0.00 O ATOM 462 CB GLU A 30 7.046 2.061 -3.042 1.00 0.00 C ATOM 463 CG GLU A 30 7.023 1.008 -4.139 1.00 0.00 C ATOM 464 CD GLU A 30 8.290 1.005 -4.971 1.00 0.00 C ATOM 465 OE1 GLU A 30 9.307 0.455 -4.499 1.00 0.00 O ATOM 466 OE2 GLU A 30 8.265 1.550 -6.094 1.00 0.00 O ATOM 0 H GLU A 30 6.126 -0.033 -2.052 1.00 0.00 H new ATOM 0 HA GLU A 30 5.952 2.745 -1.324 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.134 3.047 -3.499 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.934 1.914 -2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.885 0.024 -3.690 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.166 1.185 -4.789 1.00 0.00 H new ATOM 473 N VAL A 31 4.371 3.772 -3.047 1.00 0.00 N ATOM 474 CA VAL A 31 3.230 4.311 -3.779 1.00 0.00 C ATOM 475 C VAL A 31 3.579 4.549 -5.246 1.00 0.00 C ATOM 476 O VAL A 31 4.700 4.937 -5.574 1.00 0.00 O ATOM 477 CB VAL A 31 2.730 5.630 -3.153 1.00 0.00 C ATOM 478 CG1 VAL A 31 3.823 6.689 -3.186 1.00 0.00 C ATOM 479 CG2 VAL A 31 1.478 6.123 -3.863 1.00 0.00 C ATOM 0 H VAL A 31 4.980 4.480 -2.637 1.00 0.00 H new ATOM 0 HA VAL A 31 2.435 3.568 -3.717 1.00 0.00 H new ATOM 0 HB VAL A 31 2.475 5.438 -2.111 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.450 7.611 -2.740 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.687 6.337 -2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.115 6.878 -4.219 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.143 7.054 -3.405 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.701 6.296 -4.916 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.692 5.373 -3.777 1.00 0.00 H new ATOM 489 N LEU A 32 2.607 4.310 -6.123 1.00 0.00 N ATOM 490 CA LEU A 32 2.804 4.496 -7.556 1.00 0.00 C ATOM 491 C LEU A 32 2.170 5.799 -8.030 1.00 0.00 C ATOM 492 O LEU A 32 2.859 6.799 -8.232 1.00 0.00 O ATOM 493 CB LEU A 32 2.205 3.320 -8.330 1.00 0.00 C ATOM 494 CG LEU A 32 2.737 1.942 -7.937 1.00 0.00 C ATOM 495 CD1 LEU A 32 1.979 0.853 -8.678 1.00 0.00 C ATOM 496 CD2 LEU A 32 4.229 1.844 -8.223 1.00 0.00 C ATOM 0 H LEU A 32 1.675 3.987 -5.865 1.00 0.00 H new ATOM 0 HA LEU A 32 3.877 4.543 -7.745 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.124 3.327 -8.191 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.391 3.474 -9.393 1.00 0.00 H new ATOM 0 HG LEU A 32 2.584 1.804 -6.867 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.369 -0.123 -8.388 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.920 0.911 -8.426 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.104 0.989 -9.752 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.590 0.856 -7.937 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.407 2.001 -9.287 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.760 2.604 -7.650 1.00 0.00 H new ATOM 508 N ASP A 33 0.851 5.778 -8.206 1.00 0.00 N ATOM 509 CA ASP A 33 0.120 6.954 -8.660 1.00 0.00 C ATOM 510 C ASP A 33 -0.561 7.658 -7.491 1.00 0.00 C ATOM 511 O ASP A 33 -1.220 7.020 -6.669 1.00 0.00 O ATOM 512 CB ASP A 33 -0.920 6.559 -9.709 1.00 0.00 C ATOM 513 CG ASP A 33 -1.682 7.754 -10.247 1.00 0.00 C ATOM 514 OD1 ASP A 33 -1.214 8.361 -11.233 1.00 0.00 O ATOM 515 OD2 ASP A 33 -2.746 8.082 -9.683 1.00 0.00 O ATOM 0 H ASP A 33 0.268 4.958 -8.040 1.00 0.00 H new ATOM 0 HA ASP A 33 0.835 7.644 -9.108 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.424 6.047 -10.533 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.623 5.851 -9.271 1.00 0.00 H new ATOM 520 N ALA A 34 -0.395 8.975 -7.421 1.00 0.00 N ATOM 521 CA ALA A 34 -0.993 9.766 -6.352 1.00 0.00 C ATOM 522 C ALA A 34 -1.713 10.987 -6.911 1.00 0.00 C ATOM 523 O ALA A 34 -1.120 11.800 -7.620 1.00 0.00 O ATOM 524 CB ALA A 34 0.072 10.192 -5.353 1.00 0.00 C ATOM 0 H ALA A 34 0.149 9.517 -8.092 1.00 0.00 H new ATOM 0 HA ALA A 34 -1.728 9.145 -5.841 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.388 10.782 -4.560 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.541 9.308 -4.922 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.827 10.792 -5.860 1.00 0.00 H new ATOM 530 N ALA A 35 -2.997 11.111 -6.587 1.00 0.00 N ATOM 531 CA ALA A 35 -3.800 12.233 -7.057 1.00 0.00 C ATOM 532 C ALA A 35 -4.950 12.524 -6.099 1.00 0.00 C ATOM 533 O ALA A 35 -5.044 13.621 -5.545 1.00 0.00 O ATOM 534 CB ALA A 35 -4.330 11.951 -8.455 1.00 0.00 C ATOM 0 H ALA A 35 -3.503 10.447 -6.000 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.162 13.116 -7.094 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.928 12.796 -8.795 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.494 11.801 -9.138 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.948 11.054 -8.436 1.00 0.00 H new ATOM 540 N HIS A 36 -5.820 11.539 -5.905 1.00 0.00 N ATOM 541 CA HIS A 36 -6.964 11.692 -5.012 1.00 0.00 C ATOM 542 C HIS A 36 -6.616 11.228 -3.596 1.00 0.00 C ATOM 543 O HIS A 36 -6.268 10.067 -3.390 1.00 0.00 O ATOM 544 CB HIS A 36 -8.159 10.898 -5.540 1.00 0.00 C ATOM 545 CG HIS A 36 -8.692 11.414 -6.841 1.00 0.00 C ATOM 546 ND1 HIS A 36 -9.670 12.382 -6.920 1.00 0.00 N ATOM 547 CD2 HIS A 36 -8.378 11.094 -8.117 1.00 0.00 C ATOM 548 CE1 HIS A 36 -9.936 12.633 -8.189 1.00 0.00 C ATOM 549 NE2 HIS A 36 -9.165 11.865 -8.936 1.00 0.00 N ATOM 0 H HIS A 36 -5.755 10.625 -6.354 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.226 12.749 -4.976 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -7.866 9.856 -5.665 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -8.956 10.918 -4.796 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -7.644 10.367 -8.433 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -10.661 13.346 -8.554 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -9.155 11.847 -9.956 1.00 0.00 H new ATOM 558 N PRO A 37 -6.710 12.129 -2.595 1.00 0.00 N ATOM 559 CA PRO A 37 -6.402 11.797 -1.195 1.00 0.00 C ATOM 560 C PRO A 37 -7.183 10.585 -0.695 1.00 0.00 C ATOM 561 O PRO A 37 -6.763 9.910 0.245 1.00 0.00 O ATOM 562 CB PRO A 37 -6.833 13.056 -0.440 1.00 0.00 C ATOM 563 CG PRO A 37 -6.691 14.139 -1.427 1.00 0.00 C ATOM 564 CD PRO A 37 -7.116 13.544 -2.737 1.00 0.00 C ATOM 0 HA PRO A 37 -5.354 11.531 -1.059 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.860 12.974 -0.084 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.206 13.230 0.434 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.313 14.994 -1.164 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.662 14.496 -1.473 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.189 13.644 -2.898 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.621 14.025 -3.580 1.00 0.00 H new ATOM 572 N LEU A 38 -8.321 10.316 -1.328 1.00 0.00 N ATOM 573 CA LEU A 38 -9.164 9.187 -0.947 1.00 0.00 C ATOM 574 C LEU A 38 -8.392 7.872 -1.013 1.00 0.00 C ATOM 575 O LEU A 38 -8.210 7.200 0.003 1.00 0.00 O ATOM 576 CB LEU A 38 -10.399 9.111 -1.852 1.00 0.00 C ATOM 577 CG LEU A 38 -11.555 10.045 -1.474 1.00 0.00 C ATOM 578 CD1 LEU A 38 -12.108 9.689 -0.103 1.00 0.00 C ATOM 579 CD2 LEU A 38 -11.109 11.500 -1.510 1.00 0.00 C ATOM 0 H LEU A 38 -8.681 10.865 -2.108 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.484 9.345 0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.093 9.336 -2.874 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -10.768 8.085 -1.848 1.00 0.00 H new ATOM 0 HG LEU A 38 -12.350 9.914 -2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.927 10.364 0.145 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.474 8.662 -0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.320 9.785 0.644 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -11.946 12.144 -1.238 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -10.293 11.648 -0.803 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -10.769 11.752 -2.515 1.00 0.00 H new ATOM 591 N ARG A 39 -7.941 7.509 -2.210 1.00 0.00 N ATOM 592 CA ARG A 39 -7.198 6.268 -2.398 1.00 0.00 C ATOM 593 C ARG A 39 -6.081 6.438 -3.424 1.00 0.00 C ATOM 594 O ARG A 39 -6.236 7.153 -4.414 1.00 0.00 O ATOM 595 CB ARG A 39 -8.144 5.149 -2.839 1.00 0.00 C ATOM 596 CG ARG A 39 -8.849 5.432 -4.156 1.00 0.00 C ATOM 597 CD ARG A 39 -9.836 4.329 -4.506 1.00 0.00 C ATOM 598 NE ARG A 39 -10.899 4.211 -3.512 1.00 0.00 N ATOM 599 CZ ARG A 39 -12.059 3.603 -3.740 1.00 0.00 C ATOM 600 NH1 ARG A 39 -12.303 3.054 -4.921 1.00 0.00 N ATOM 601 NH2 ARG A 39 -12.976 3.543 -2.784 1.00 0.00 N ATOM 0 H ARG A 39 -8.076 8.054 -3.061 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.744 6.003 -1.443 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.579 4.222 -2.931 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.892 4.990 -2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.374 6.385 -4.092 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.111 5.528 -4.952 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.274 4.531 -5.483 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.306 3.380 -4.585 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.743 4.618 -2.590 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.600 3.097 -5.659 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -13.194 2.588 -5.093 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.791 3.963 -1.873 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.866 3.076 -2.959 1.00 0.00 H new ATOM 615 N TRP A 40 -4.956 5.772 -3.176 1.00 0.00 N ATOM 616 CA TRP A 40 -3.811 5.839 -4.078 1.00 0.00 C ATOM 617 C TRP A 40 -3.438 4.450 -4.588 1.00 0.00 C ATOM 618 O TRP A 40 -3.668 3.448 -3.913 1.00 0.00 O ATOM 619 CB TRP A 40 -2.605 6.468 -3.373 1.00 0.00 C ATOM 620 CG TRP A 40 -2.736 7.945 -3.146 1.00 0.00 C ATOM 621 CD1 TRP A 40 -3.547 8.813 -3.822 1.00 0.00 C ATOM 622 CD2 TRP A 40 -2.024 8.730 -2.183 1.00 0.00 C ATOM 623 NE1 TRP A 40 -3.387 10.086 -3.333 1.00 0.00 N ATOM 624 CE2 TRP A 40 -2.457 10.062 -2.327 1.00 0.00 C ATOM 625 CE3 TRP A 40 -1.064 8.436 -1.211 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -1.963 11.096 -1.536 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -0.573 9.464 -0.426 1.00 0.00 C ATOM 628 CH2 TRP A 40 -1.024 10.779 -0.592 1.00 0.00 C ATOM 0 H TRP A 40 -4.814 5.180 -2.358 1.00 0.00 H new ATOM 0 HA TRP A 40 -4.093 6.462 -4.927 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.460 5.974 -2.412 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.710 6.279 -3.967 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.216 8.538 -4.624 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.880 10.915 -3.665 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.712 7.424 -1.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.308 12.111 -1.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.170 9.249 0.327 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.623 11.559 0.038 1.00 0.00 H new ATOM 639 N LEU A 41 -2.862 4.403 -5.785 1.00 0.00 N ATOM 640 CA LEU A 41 -2.451 3.142 -6.390 1.00 0.00 C ATOM 641 C LEU A 41 -1.084 2.716 -5.860 1.00 0.00 C ATOM 642 O LEU A 41 -0.093 3.419 -6.050 1.00 0.00 O ATOM 643 CB LEU A 41 -2.400 3.279 -7.914 1.00 0.00 C ATOM 644 CG LEU A 41 -1.946 2.026 -8.668 1.00 0.00 C ATOM 645 CD1 LEU A 41 -2.913 0.876 -8.431 1.00 0.00 C ATOM 646 CD2 LEU A 41 -1.818 2.318 -10.156 1.00 0.00 C ATOM 0 H LEU A 41 -2.669 5.226 -6.356 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.182 2.378 -6.126 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.391 3.559 -8.271 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.727 4.099 -8.166 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.967 1.733 -8.288 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.572 -0.004 -8.976 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.955 0.650 -7.366 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.906 1.157 -8.782 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.494 1.417 -10.677 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.783 2.637 -10.548 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.084 3.109 -10.310 1.00 0.00 H new ATOM 658 N VAL A 42 -1.037 1.566 -5.195 1.00 0.00 N ATOM 659 CA VAL A 42 0.213 1.060 -4.637 1.00 0.00 C ATOM 660 C VAL A 42 0.413 -0.417 -4.963 1.00 0.00 C ATOM 661 O VAL A 42 -0.552 -1.170 -5.090 1.00 0.00 O ATOM 662 CB VAL A 42 0.261 1.247 -3.106 1.00 0.00 C ATOM 663 CG1 VAL A 42 0.081 2.712 -2.737 1.00 0.00 C ATOM 664 CG2 VAL A 42 -0.797 0.390 -2.425 1.00 0.00 C ATOM 0 H VAL A 42 -1.847 0.968 -5.030 1.00 0.00 H new ATOM 0 HA VAL A 42 1.016 1.638 -5.095 1.00 0.00 H new ATOM 0 HB VAL A 42 1.241 0.923 -2.755 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.118 2.821 -1.653 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.879 3.302 -3.189 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.883 3.064 -3.104 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.745 0.537 -1.346 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.785 0.678 -2.784 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.619 -0.660 -2.657 1.00 0.00 H new ATOM 674 N ARG A 43 1.671 -0.825 -5.101 1.00 0.00 N ATOM 675 CA ARG A 43 1.995 -2.216 -5.400 1.00 0.00 C ATOM 676 C ARG A 43 3.077 -2.724 -4.448 1.00 0.00 C ATOM 677 O ARG A 43 4.156 -2.140 -4.345 1.00 0.00 O ATOM 678 CB ARG A 43 2.443 -2.366 -6.860 1.00 0.00 C ATOM 679 CG ARG A 43 3.818 -1.786 -7.156 1.00 0.00 C ATOM 680 CD ARG A 43 4.204 -1.988 -8.612 1.00 0.00 C ATOM 681 NE ARG A 43 5.607 -1.660 -8.858 1.00 0.00 N ATOM 682 CZ ARG A 43 6.218 -1.864 -10.022 1.00 0.00 C ATOM 683 NH1 ARG A 43 5.549 -2.380 -11.045 1.00 0.00 N ATOM 684 NH2 ARG A 43 7.499 -1.552 -10.163 1.00 0.00 N ATOM 0 H ARG A 43 2.482 -0.213 -5.011 1.00 0.00 H new ATOM 0 HA ARG A 43 1.098 -2.819 -5.258 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.444 -3.424 -7.120 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.710 -1.880 -7.504 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.824 -0.722 -6.921 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.560 -2.259 -6.512 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.019 -3.024 -8.896 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.570 -1.366 -9.245 1.00 0.00 H new ATOM 0 HE ARG A 43 6.147 -1.252 -8.095 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.564 -2.621 -10.940 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.020 -2.535 -11.936 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.017 -1.155 -9.379 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.967 -1.709 -11.056 1.00 0.00 H new ATOM 698 N THR A 44 2.777 -3.809 -3.741 1.00 0.00 N ATOM 699 CA THR A 44 3.722 -4.382 -2.791 1.00 0.00 C ATOM 700 C THR A 44 4.900 -5.033 -3.505 1.00 0.00 C ATOM 701 O THR A 44 4.761 -5.551 -4.612 1.00 0.00 O ATOM 702 CB THR A 44 3.048 -5.428 -1.882 1.00 0.00 C ATOM 703 OG1 THR A 44 2.692 -6.585 -2.647 1.00 0.00 O ATOM 704 CG2 THR A 44 1.806 -4.850 -1.223 1.00 0.00 C ATOM 0 H THR A 44 1.890 -4.307 -3.808 1.00 0.00 H new ATOM 0 HA THR A 44 4.084 -3.557 -2.177 1.00 0.00 H new ATOM 0 HB THR A 44 3.756 -5.711 -1.103 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.266 -7.246 -2.062 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.347 -5.606 -0.586 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.083 -3.986 -0.619 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.096 -4.543 -1.991 1.00 0.00 H new ATOM 712 N LYS A 45 6.063 -5.001 -2.859 1.00 0.00 N ATOM 713 CA LYS A 45 7.271 -5.586 -3.426 1.00 0.00 C ATOM 714 C LYS A 45 7.154 -7.109 -3.510 1.00 0.00 C ATOM 715 O LYS A 45 7.080 -7.784 -2.483 1.00 0.00 O ATOM 716 CB LYS A 45 8.488 -5.208 -2.581 1.00 0.00 C ATOM 717 CG LYS A 45 8.749 -3.711 -2.520 1.00 0.00 C ATOM 718 CD LYS A 45 9.925 -3.382 -1.611 1.00 0.00 C ATOM 719 CE LYS A 45 11.259 -3.562 -2.321 1.00 0.00 C ATOM 720 NZ LYS A 45 11.456 -4.955 -2.809 1.00 0.00 N ATOM 0 H LYS A 45 6.192 -4.575 -1.941 1.00 0.00 H new ATOM 0 HA LYS A 45 7.396 -5.192 -4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.347 -5.585 -1.568 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.369 -5.705 -2.986 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.948 -3.335 -3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.856 -3.200 -2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.836 -2.354 -1.260 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.893 -4.023 -0.730 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.316 -2.873 -3.164 1.00 0.00 H new ATOM 0 HE3 LYS A 45 12.069 -3.300 -1.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.453 -5.094 -3.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.197 -5.626 -2.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.856 -5.119 -3.642 1.00 0.00 H new ATOM 734 N PRO A 46 7.135 -7.675 -4.733 1.00 0.00 N ATOM 735 CA PRO A 46 7.029 -9.126 -4.926 1.00 0.00 C ATOM 736 C PRO A 46 8.283 -9.860 -4.467 1.00 0.00 C ATOM 737 O PRO A 46 9.360 -9.270 -4.373 1.00 0.00 O ATOM 738 CB PRO A 46 6.847 -9.275 -6.439 1.00 0.00 C ATOM 739 CG PRO A 46 7.464 -8.049 -7.016 1.00 0.00 C ATOM 740 CD PRO A 46 7.214 -6.953 -6.019 1.00 0.00 C ATOM 0 HA PRO A 46 6.214 -9.556 -4.343 1.00 0.00 H new ATOM 0 HB2 PRO A 46 7.335 -10.176 -6.810 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.793 -9.351 -6.706 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.532 -8.190 -7.181 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.021 -7.807 -7.982 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.019 -6.218 -6.019 1.00 0.00 H new ATOM 0 HD3 PRO A 46 6.291 -6.415 -6.236 1.00 0.00 H new ATOM 806 N PRO A 51 4.028 -13.142 -6.696 1.00 0.00 N ATOM 807 CA PRO A 51 3.863 -12.264 -7.861 1.00 0.00 C ATOM 808 C PRO A 51 3.591 -10.818 -7.456 1.00 0.00 C ATOM 809 O PRO A 51 3.163 -10.548 -6.334 1.00 0.00 O ATOM 810 CB PRO A 51 2.648 -12.856 -8.583 1.00 0.00 C ATOM 811 CG PRO A 51 1.909 -13.602 -7.528 1.00 0.00 C ATOM 812 CD PRO A 51 2.965 -14.162 -6.627 1.00 0.00 C ATOM 0 HA PRO A 51 4.762 -12.225 -8.476 1.00 0.00 H new ATOM 0 HB2 PRO A 51 2.029 -12.074 -9.023 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.953 -13.516 -9.395 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.234 -12.944 -6.981 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.300 -14.396 -7.961 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.599 -14.296 -5.609 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.315 -15.135 -6.971 1.00 0.00 H new ATOM 820 N SER A 52 3.846 -9.892 -8.376 1.00 0.00 N ATOM 821 CA SER A 52 3.628 -8.473 -8.111 1.00 0.00 C ATOM 822 C SER A 52 2.142 -8.131 -8.157 1.00 0.00 C ATOM 823 O SER A 52 1.489 -8.294 -9.188 1.00 0.00 O ATOM 824 CB SER A 52 4.388 -7.621 -9.130 1.00 0.00 C ATOM 825 OG SER A 52 3.935 -7.875 -10.448 1.00 0.00 O ATOM 0 H SER A 52 4.203 -10.098 -9.309 1.00 0.00 H new ATOM 0 HA SER A 52 4.002 -8.255 -7.111 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.257 -6.565 -8.895 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.455 -7.833 -9.062 1.00 0.00 H new ATOM 0 HG SER A 52 3.006 -8.187 -10.420 1.00 0.00 H new ATOM 831 N ARG A 53 1.613 -7.657 -7.033 1.00 0.00 N ATOM 832 CA ARG A 53 0.204 -7.289 -6.945 1.00 0.00 C ATOM 833 C ARG A 53 0.055 -5.805 -6.624 1.00 0.00 C ATOM 834 O ARG A 53 0.963 -5.189 -6.066 1.00 0.00 O ATOM 835 CB ARG A 53 -0.502 -8.129 -5.877 1.00 0.00 C ATOM 836 CG ARG A 53 -0.366 -9.629 -6.093 1.00 0.00 C ATOM 837 CD ARG A 53 -1.060 -10.080 -7.369 1.00 0.00 C ATOM 838 NE ARG A 53 -2.502 -9.856 -7.323 1.00 0.00 N ATOM 839 CZ ARG A 53 -3.331 -10.192 -8.306 1.00 0.00 C ATOM 840 NH1 ARG A 53 -2.863 -10.758 -9.410 1.00 0.00 N ATOM 841 NH2 ARG A 53 -4.631 -9.961 -8.187 1.00 0.00 N ATOM 0 H ARG A 53 2.139 -7.519 -6.170 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.260 -7.485 -7.912 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -0.096 -7.873 -4.898 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.560 -7.867 -5.861 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.690 -9.895 -6.140 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -0.791 -10.159 -5.241 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -0.638 -9.544 -8.219 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.864 -11.140 -7.532 1.00 0.00 H new ATOM 0 HE ARG A 53 -2.895 -9.417 -6.490 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.864 -10.937 -9.507 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.502 -11.014 -10.162 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -4.996 -9.525 -7.340 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -5.266 -10.219 -8.942 1.00 0.00 H new ATOM 855 N GLN A 54 -1.093 -5.238 -6.977 1.00 0.00 N ATOM 856 CA GLN A 54 -1.352 -3.823 -6.728 1.00 0.00 C ATOM 857 C GLN A 54 -2.820 -3.579 -6.386 1.00 0.00 C ATOM 858 O GLN A 54 -3.720 -4.101 -7.045 1.00 0.00 O ATOM 859 CB GLN A 54 -0.953 -2.989 -7.945 1.00 0.00 C ATOM 860 CG GLN A 54 -1.569 -3.480 -9.247 1.00 0.00 C ATOM 861 CD GLN A 54 -0.965 -2.828 -10.482 1.00 0.00 C ATOM 862 OE1 GLN A 54 -0.869 -3.454 -11.537 1.00 0.00 O ATOM 863 NE2 GLN A 54 -0.563 -1.566 -10.364 1.00 0.00 N ATOM 0 H GLN A 54 -1.858 -5.734 -7.435 1.00 0.00 H new ATOM 0 HA GLN A 54 -0.749 -3.519 -5.872 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -1.251 -1.954 -7.779 1.00 0.00 H new ATOM 0 HB3 GLN A 54 0.133 -2.997 -8.041 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.442 -4.560 -9.316 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.641 -3.285 -9.230 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -0.660 -1.081 -9.472 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -0.158 -1.083 -11.166 1.00 0.00 H new ATOM 872 N GLY A 55 -3.049 -2.777 -5.350 1.00 0.00 N ATOM 873 CA GLY A 55 -4.401 -2.463 -4.930 1.00 0.00 C ATOM 874 C GLY A 55 -4.499 -1.082 -4.312 1.00 0.00 C ATOM 875 O GLY A 55 -3.527 -0.580 -3.748 1.00 0.00 O ATOM 0 H GLY A 55 -2.317 -2.337 -4.792 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.070 -2.524 -5.788 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.738 -3.207 -4.209 1.00 0.00 H new ATOM 879 N TRP A 56 -5.673 -0.468 -4.415 1.00 0.00 N ATOM 880 CA TRP A 56 -5.885 0.866 -3.863 1.00 0.00 C ATOM 881 C TRP A 56 -5.985 0.818 -2.342 1.00 0.00 C ATOM 882 O TRP A 56 -6.716 0.000 -1.783 1.00 0.00 O ATOM 883 CB TRP A 56 -7.153 1.488 -4.447 1.00 0.00 C ATOM 884 CG TRP A 56 -7.187 1.480 -5.944 1.00 0.00 C ATOM 885 CD1 TRP A 56 -7.629 0.469 -6.748 1.00 0.00 C ATOM 886 CD2 TRP A 56 -6.764 2.533 -6.818 1.00 0.00 C ATOM 887 NE1 TRP A 56 -7.506 0.828 -8.069 1.00 0.00 N ATOM 888 CE2 TRP A 56 -6.978 2.091 -8.137 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.226 3.806 -6.613 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -6.671 2.878 -9.244 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -5.923 4.586 -7.713 1.00 0.00 C ATOM 892 CH2 TRP A 56 -6.146 4.120 -9.014 1.00 0.00 C ATOM 0 H TRP A 56 -6.490 -0.871 -4.874 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.028 1.482 -4.134 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -8.021 0.948 -4.069 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.239 2.516 -4.095 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -8.019 -0.475 -6.397 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -7.765 0.249 -8.868 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.050 4.174 -5.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -6.841 2.520 -10.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -5.507 5.572 -7.566 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -5.899 4.754 -9.853 1.00 0.00 H new ATOM 903 N VAL A 57 -5.248 1.703 -1.678 1.00 0.00 N ATOM 904 CA VAL A 57 -5.252 1.766 -0.222 1.00 0.00 C ATOM 905 C VAL A 57 -5.540 3.181 0.265 1.00 0.00 C ATOM 906 O VAL A 57 -5.506 4.135 -0.514 1.00 0.00 O ATOM 907 CB VAL A 57 -3.909 1.291 0.365 1.00 0.00 C ATOM 908 CG1 VAL A 57 -3.636 -0.153 -0.023 1.00 0.00 C ATOM 909 CG2 VAL A 57 -2.773 2.194 -0.093 1.00 0.00 C ATOM 0 H VAL A 57 -4.639 2.387 -2.127 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.043 1.100 0.123 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.972 1.347 1.452 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -2.683 -0.470 0.401 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.433 -0.790 0.360 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.595 -0.236 -1.109 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.834 1.841 0.333 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.709 2.174 -1.181 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -2.962 3.214 0.241 1.00 0.00 H new ATOM 919 N SER A 58 -5.821 3.313 1.557 1.00 0.00 N ATOM 920 CA SER A 58 -6.114 4.613 2.149 1.00 0.00 C ATOM 921 C SER A 58 -4.876 5.186 2.843 1.00 0.00 C ATOM 922 O SER A 58 -4.406 4.631 3.836 1.00 0.00 O ATOM 923 CB SER A 58 -7.263 4.492 3.153 1.00 0.00 C ATOM 924 OG SER A 58 -8.447 4.041 2.519 1.00 0.00 O ATOM 0 H SER A 58 -5.852 2.534 2.215 1.00 0.00 H new ATOM 0 HA SER A 58 -6.409 5.292 1.349 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.985 3.799 3.947 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.444 5.459 3.623 1.00 0.00 H new ATOM 0 HG SER A 58 -9.166 3.970 3.181 1.00 0.00 H new ATOM 930 N PRO A 59 -4.326 6.306 2.329 1.00 0.00 N ATOM 931 CA PRO A 59 -3.136 6.937 2.915 1.00 0.00 C ATOM 932 C PRO A 59 -3.418 7.562 4.277 1.00 0.00 C ATOM 933 O PRO A 59 -2.502 8.016 4.963 1.00 0.00 O ATOM 934 CB PRO A 59 -2.766 8.019 1.899 1.00 0.00 C ATOM 935 CG PRO A 59 -4.041 8.333 1.198 1.00 0.00 C ATOM 936 CD PRO A 59 -4.811 7.043 1.145 1.00 0.00 C ATOM 0 HA PRO A 59 -2.342 6.212 3.094 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.358 8.901 2.392 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.008 7.664 1.201 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.601 9.101 1.732 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.851 8.716 0.195 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -5.886 7.215 1.191 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.615 6.496 0.223 1.00 0.00 H new ATOM 944 N ALA A 60 -4.690 7.582 4.665 1.00 0.00 N ATOM 945 CA ALA A 60 -5.089 8.150 5.947 1.00 0.00 C ATOM 946 C ALA A 60 -4.746 7.210 7.098 1.00 0.00 C ATOM 947 O ALA A 60 -4.929 7.550 8.266 1.00 0.00 O ATOM 948 CB ALA A 60 -6.577 8.466 5.943 1.00 0.00 C ATOM 0 H ALA A 60 -5.461 7.211 4.110 1.00 0.00 H new ATOM 0 HA ALA A 60 -4.533 9.076 6.095 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -6.862 8.889 6.906 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -6.794 9.184 5.152 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.143 7.551 5.768 1.00 0.00 H new ATOM 954 N TYR A 61 -4.249 6.024 6.758 1.00 0.00 N ATOM 955 CA TYR A 61 -3.878 5.032 7.761 1.00 0.00 C ATOM 956 C TYR A 61 -2.428 4.595 7.578 1.00 0.00 C ATOM 957 O TYR A 61 -1.929 3.741 8.311 1.00 0.00 O ATOM 958 CB TYR A 61 -4.801 3.815 7.675 1.00 0.00 C ATOM 959 CG TYR A 61 -6.252 4.133 7.958 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.714 4.248 9.262 1.00 0.00 C ATOM 961 CD2 TYR A 61 -7.159 4.317 6.921 1.00 0.00 C ATOM 962 CE1 TYR A 61 -8.040 4.537 9.526 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.486 4.607 7.178 1.00 0.00 C ATOM 964 CZ TYR A 61 -8.921 4.716 8.481 1.00 0.00 C ATOM 965 OH TYR A 61 -10.242 5.003 8.740 1.00 0.00 O ATOM 0 H TYR A 61 -4.094 5.727 5.795 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.984 5.490 8.745 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -4.721 3.379 6.679 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -4.459 3.060 8.382 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -6.027 4.109 10.083 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.822 4.232 5.899 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -8.384 4.622 10.546 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -9.179 4.747 6.361 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.728 5.100 7.894 1.00 0.00 H new ATOM 975 N LEU A 62 -1.759 5.190 6.596 1.00 0.00 N ATOM 976 CA LEU A 62 -0.365 4.865 6.311 1.00 0.00 C ATOM 977 C LEU A 62 0.558 6.020 6.684 1.00 0.00 C ATOM 978 O LEU A 62 0.181 7.188 6.585 1.00 0.00 O ATOM 979 CB LEU A 62 -0.199 4.515 4.828 1.00 0.00 C ATOM 980 CG LEU A 62 -0.232 3.018 4.499 1.00 0.00 C ATOM 981 CD1 LEU A 62 -1.382 2.325 5.218 1.00 0.00 C ATOM 982 CD2 LEU A 62 -0.348 2.810 2.998 1.00 0.00 C ATOM 0 H LEU A 62 -2.159 5.900 5.983 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.088 4.002 6.917 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.989 5.011 4.264 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.748 4.926 4.479 1.00 0.00 H new ATOM 0 HG LEU A 62 0.701 2.575 4.846 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.382 1.264 4.967 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.262 2.443 6.295 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.327 2.771 4.908 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.370 1.742 2.779 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.266 3.274 2.636 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.509 3.264 2.500 1.00 0.00 H new ATOM 994 N ASP A 63 1.770 5.682 7.115 1.00 0.00 N ATOM 995 CA ASP A 63 2.754 6.687 7.505 1.00 0.00 C ATOM 996 C ASP A 63 3.832 6.831 6.437 1.00 0.00 C ATOM 997 O ASP A 63 4.198 5.858 5.776 1.00 0.00 O ATOM 998 CB ASP A 63 3.394 6.311 8.842 1.00 0.00 C ATOM 999 CG ASP A 63 4.438 7.317 9.285 1.00 0.00 C ATOM 1000 OD1 ASP A 63 4.063 8.310 9.944 1.00 0.00 O ATOM 1001 OD2 ASP A 63 5.629 7.114 8.971 1.00 0.00 O ATOM 0 H ASP A 63 2.094 4.719 7.203 1.00 0.00 H new ATOM 0 HA ASP A 63 2.240 7.642 7.611 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.619 6.236 9.605 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.854 5.327 8.757 1.00 0.00 H new ATOM 1006 N ARG A 64 4.340 8.049 6.271 1.00 0.00 N ATOM 1007 CA ARG A 64 5.377 8.315 5.280 1.00 0.00 C ATOM 1008 C ARG A 64 6.749 7.886 5.790 1.00 0.00 C ATOM 1009 O ARG A 64 7.220 8.370 6.820 1.00 0.00 O ATOM 1010 CB ARG A 64 5.395 9.800 4.911 1.00 0.00 C ATOM 1011 CG ARG A 64 6.467 10.160 3.897 1.00 0.00 C ATOM 1012 CD ARG A 64 6.359 11.611 3.459 1.00 0.00 C ATOM 1013 NE ARG A 64 6.560 12.535 4.571 1.00 0.00 N ATOM 1014 CZ ARG A 64 6.692 13.850 4.422 1.00 0.00 C ATOM 1015 NH1 ARG A 64 6.641 14.393 3.213 1.00 0.00 N ATOM 1016 NH2 ARG A 64 6.877 14.622 5.483 1.00 0.00 N ATOM 0 H ARG A 64 4.051 8.866 6.809 1.00 0.00 H new ATOM 0 HA ARG A 64 5.146 7.731 4.389 1.00 0.00 H new ATOM 0 HB2 ARG A 64 4.420 10.079 4.511 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.549 10.389 5.815 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.452 9.982 4.329 1.00 0.00 H new ATOM 0 HG3 ARG A 64 6.379 9.509 3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 64 7.098 11.811 2.683 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.378 11.784 3.017 1.00 0.00 H new ATOM 0 HE ARG A 64 6.602 12.151 5.515 1.00 0.00 H new ATOM 0 HH11 ARG A 64 6.500 13.802 2.394 1.00 0.00 H new ATOM 0 HH12 ARG A 64 6.743 15.402 3.102 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.918 14.208 6.414 1.00 0.00 H new ATOM 0 HH22 ARG A 64 6.978 15.630 5.369 1.00 0.00 H new ATOM 1030 N ARG A 65 7.387 6.976 5.059 1.00 0.00 N ATOM 1031 CA ARG A 65 8.706 6.481 5.433 1.00 0.00 C ATOM 1032 C ARG A 65 9.590 6.293 4.202 1.00 0.00 C ATOM 1033 O ARG A 65 9.338 5.418 3.373 1.00 0.00 O ATOM 1034 CB ARG A 65 8.586 5.157 6.192 1.00 0.00 C ATOM 1035 CG ARG A 65 9.928 4.525 6.526 1.00 0.00 C ATOM 1036 CD ARG A 65 9.762 3.243 7.325 1.00 0.00 C ATOM 1037 NE ARG A 65 11.039 2.566 7.539 1.00 0.00 N ATOM 1038 CZ ARG A 65 11.261 1.697 8.521 1.00 0.00 C ATOM 1039 NH1 ARG A 65 10.299 1.404 9.386 1.00 0.00 N ATOM 1040 NH2 ARG A 65 12.449 1.120 8.640 1.00 0.00 N ATOM 0 H ARG A 65 7.011 6.567 4.204 1.00 0.00 H new ATOM 0 HA ARG A 65 9.169 7.224 6.082 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.033 5.326 7.116 1.00 0.00 H new ATOM 0 HB3 ARG A 65 8.002 4.457 5.595 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.469 4.312 5.604 1.00 0.00 H new ATOM 0 HG3 ARG A 65 10.532 5.232 7.094 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.306 3.472 8.288 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.080 2.574 6.801 1.00 0.00 H new ATOM 0 HE ARG A 65 11.805 2.772 6.898 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.384 1.846 9.300 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.475 0.737 10.137 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.193 1.343 7.978 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.619 0.454 9.393 1.00 0.00 H new ATOM 1054 N LEU A 66 10.624 7.121 4.091 1.00 0.00 N ATOM 1055 CA LEU A 66 11.550 7.042 2.966 1.00 0.00 C ATOM 1056 C LEU A 66 12.995 7.044 3.455 1.00 0.00 C ATOM 1057 O LEU A 66 13.325 7.693 4.448 1.00 0.00 O ATOM 1058 CB LEU A 66 11.304 8.186 1.959 1.00 0.00 C ATOM 1059 CG LEU A 66 11.679 9.615 2.398 1.00 0.00 C ATOM 1060 CD1 LEU A 66 11.227 9.904 3.823 1.00 0.00 C ATOM 1061 CD2 LEU A 66 13.174 9.860 2.244 1.00 0.00 C ATOM 0 H LEU A 66 10.842 7.854 4.766 1.00 0.00 H new ATOM 0 HA LEU A 66 11.369 6.101 2.447 1.00 0.00 H new ATOM 0 HB2 LEU A 66 11.859 7.958 1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.246 8.182 1.697 1.00 0.00 H new ATOM 0 HG LEU A 66 11.151 10.305 1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 66 11.510 10.921 4.095 1.00 0.00 H new ATOM 0 HD12 LEU A 66 10.144 9.798 3.890 1.00 0.00 H new ATOM 0 HD13 LEU A 66 11.703 9.200 4.506 1.00 0.00 H new ATOM 0 HD21 LEU A 66 13.411 10.876 2.561 1.00 0.00 H new ATOM 0 HD22 LEU A 66 13.725 9.150 2.861 1.00 0.00 H new ATOM 0 HD23 LEU A 66 13.458 9.730 1.200 1.00 0.00 H new